1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine

C13H21ClN4O2S2 — CID 111372333

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN4O2S2/c1-2-16-13(18-8-10-22(15,19)20)17-7-9-21-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyQNPBKXJSDOURJU-UHFFFAOYSA-N
MW364.92 g/mol
LogP1.28
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine (PubChem CID 111372333) has the molecular formula C13H21ClN4O2S2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
PubChem CID111372333
Molecular FormulaC13H21ClN4O2S2
Molecular Weight364.92 g/mol
Exact Mass364.08
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN4O2S2/c1-2-16-13(18-8-10-22(15,19)20)17-7-9-21-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyQNPBKXJSDOURJU-UHFFFAOYSA-N
XLogP1.28
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464372
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111372373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine (CID 111372333) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine is CCN/C(=N\CCS(N)(=O)=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
The InChIKey is QNPBKXJSDOURJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S2/c1-2-16-13(18-8-10-22(15,19)20)17-7-9-21-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine has a molecular weight of 364.92 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).